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{
"id": "jvasp-119732",
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"structure_string": "Li2 Mn2 F8\n1.0\n5.176212 -0.007004 -1.918553\n-2.466885 4.531057 -1.964195\n-0.014521 0.007004 5.520308\nLi Mn F\n2 2 8\ndirect\n0.000062 0.750000 0.250062 Li\n-0.000063 0.249999 0.749937 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.695681 0.945719 0.749962 F\n0.304243 0.554282 0.749962 F\n0.209532 0.000027 0.709560 F\n0.790468 -0.000027 0.290441 F\n0.209532 0.499973 0.209505 F\n0.790467 0.500028 0.790495 F\n0.304318 0.054282 0.250038 F\n0.695756 0.445719 0.250038 F\n",
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{
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"structure_string": "Li3 Fe2 P2 C2 O14\n1.0\n8.411656 0.041875 -0.179262\n0.448713 4.969000 0.117632\n-0.071543 0.151667 6.248550\nLi Fe P C O\n3 2 2 2 14\ndirect\n0.110267 0.874630 0.231454 Li\n0.736222 0.704289 0.904702 Li\n0.930743 0.202842 0.632750 Li\n0.330827 0.794294 0.762584 Fe\n0.663594 0.185472 0.265745 Fe\n0.421641 0.721139 0.275168 P\n0.581138 0.238462 0.761710 P\n0.055774 0.666314 0.768005 C\n0.932463 0.387816 0.229142 C\n0.786729 0.493915 0.172901 O\n0.671058 0.084652 0.958401 O\n0.700896 0.209128 0.579423 O\n0.573172 0.859437 0.325087 O\n0.539091 0.540753 0.799148 O\n0.467281 0.416886 0.256122 O\n0.193028 0.513865 0.784377 O\n0.298726 0.772745 0.453121 O\n0.326143 0.843560 0.070137 O\n0.924563 0.564696 0.746401 O\n0.051932 0.516070 0.217472 O\n0.071391 0.922624 0.772595 O\n0.426793 0.106160 0.707000 O\n0.935467 0.135019 0.304564 O\n",
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{
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"updated_at": "2022-09-04T14:38:54.193571Z",
"structure_string": "Li6 Ti4 Mn2 O12\n1.0\n5.209751 -0.000036 -2.573963\n2.053114 6.198380 0.894688\n-0.017749 0.230501 6.548860\nLi Ti Mn O\n6 4 2 12\ndirect\n0.749989 0.333350 0.166643 Li\n0.250027 0.333296 0.166691 Li\n0.741648 0.005975 0.488238 Li\n0.244857 0.001309 0.488233 Li\n0.758385 0.660690 0.845094 Li\n0.255130 0.665358 0.845096 Li\n-0.025729 0.021512 -0.025227 Ti\n0.486517 0.026903 0.972028 Ti\n0.525722 0.645156 0.358550 Ti\n0.013477 0.639764 0.361298 Ti\n0.982199 0.360346 0.644033 Mn\n0.517792 0.306319 0.689295 Mn\n0.872019 0.337707 0.904753 O\n0.623703 -0.011257 0.745417 O\n0.120780 0.017587 0.750453 O\n0.876291 0.677927 0.587908 O\n0.379216 0.649081 0.582872 O\n0.632312 0.675901 0.102842 O\n0.134168 0.677059 0.106992 O\n0.867685 0.990769 0.230480 O\n0.365834 0.989605 0.226340 O\n0.627979 0.328956 0.428565 O\n0.135532 0.326180 0.428330 O\n0.364457 0.340486 0.904999 O\n",
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{
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"structure_string": "Mn3 Te1 O8\n1.0\n5.111264 0.118510 3.297669\n1.856789 4.763549 3.297669\n0.169147 0.118510 6.080380\nMn Te O\n3 1 8\ndirect\n0.500000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Te\n0.730291 0.730291 0.730291 O\n0.285119 0.748179 0.748179 O\n0.748179 0.748179 0.285119 O\n0.748179 0.285118 0.748179 O\n0.251821 0.714882 0.251821 O\n0.251821 0.251821 0.714882 O\n0.714881 0.251821 0.251821 O\n0.269709 0.269709 0.269709 O\n",
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{
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"created_at": "2022-09-04T14:38:53.303651Z",
"updated_at": "2022-09-04T14:38:53.303678Z",
"structure_string": "Li4 V4 O8\n1.0\n5.023111 -0.034454 2.843744\n-3.124459 4.937639 -0.280980\n0.005572 -0.132914 5.848384\nLi V O\n4 4 8\ndirect\n0.249928 0.050995 0.050991 Li\n0.750085 0.949028 0.949020 Li\n0.500041 0.500012 0.999987 Li\n0.000026 0.000000 0.500006 Li\n0.500021 0.999991 0.500003 V\n0.499979 0.500032 0.500025 V\n0.000023 0.500001 0.000009 V\n-0.000035 0.499966 0.499960 V\n0.511814 0.243926 0.243995 O\n0.988204 0.243936 0.243876 O\n0.011811 0.756010 0.756079 O\n0.488208 0.756106 0.756046 O\n0.532271 0.282462 0.717792 O\n0.967678 0.717806 0.282464 O\n0.467666 0.717526 0.282207 O\n0.032281 0.282217 0.717527 O\n",
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{
"id": "jvasp-119739",
"created_at": "2022-09-04T14:38:53.333089Z",
"updated_at": "2022-09-04T14:38:53.333119Z",
"structure_string": "Li2 Fe3 Co1 O8\n1.0\n5.027459 0.031960 2.839257\n-1.622788 4.598006 2.821706\n-0.018435 0.006670 5.602276\nLi Fe Co O\n2 3 1 8\ndirect\n0.500000 0.500000 0.500001 Li\n0.500000 0.000000 0.500001 Li\n-0.000000 0.500000 0.000000 Fe\n-0.000000 0.500000 0.500001 Fe\n-0.000000 0.000000 0.500001 Fe\n0.000000 0.000000 0.000000 Co\n0.205414 0.735310 0.027147 O\n0.205414 0.237543 0.027147 O\n0.215861 0.738940 0.522122 O\n0.215021 0.237598 0.524805 O\n0.784978 0.762403 0.475197 O\n0.784138 0.261061 0.477879 O\n0.794585 0.762458 0.972855 O\n0.794585 0.264691 0.972855 O\n",
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{
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"created_at": "2022-09-04T14:36:50.164685Z",
"updated_at": "2022-09-04T14:36:50.164698Z",
"structure_string": "Nb6 Co18\n1.0\n4.708322 0.000000 0.000000\n-2.354162 4.077527 -0.000000\n0.000000 0.000000 15.429123\nNb Co\n6 18\ndirect\n0.333333 0.666668 0.671034 Nb\n0.000000 0.000000 0.398621 Nb\n0.000000 0.000000 0.588004 Nb\n0.000000 0.000000 0.898621 Nb\n0.666667 0.333333 0.171034 Nb\n0.000000 0.000000 0.088004 Nb\n0.999837 0.499919 0.498436 Co\n0.666667 0.333333 0.623737 Co\n0.499918 0.500082 0.998435 Co\n0.164883 0.329765 0.249906 Co\n0.333333 0.666668 0.123737 Co\n0.333333 0.666668 0.851405 Co\n0.500082 0.000163 0.498436 Co\n0.835117 0.670236 0.749906 Co\n0.666667 0.333333 0.872172 Co\n0.670236 0.835118 0.249906 Co\n0.333333 0.666668 0.372172 Co\n0.164883 0.835118 0.249906 Co\n0.329764 0.164883 0.749906 Co\n0.666667 0.333333 0.351405 Co\n0.835117 0.164883 0.749906 Co\n0.499919 0.999838 0.998435 Co\n0.000163 0.500082 0.998435 Co\n0.500082 0.499919 0.498436 Co\n",
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{
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"created_at": "2022-09-04T14:38:53.688239Z",
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"structure_string": "Fe4 H8 O4 F10\n1.0\n6.452450 0.022608 -3.608854\n-1.645408 5.568043 -4.576896\n-0.008392 -0.022608 7.393096\nFe H O F\n4 8 4 10\ndirect\n0.500000 0.500000 -0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.520232 0.794989 0.487718 H\n0.692728 0.205010 0.725243 H\n0.979768 0.467486 0.274758 H\n0.807272 0.532514 0.512282 H\n0.192728 0.467486 0.487718 H\n0.020232 0.532513 0.725242 H\n0.307271 0.794989 0.274758 H\n0.479768 0.205010 0.512282 H\n0.441127 0.744469 0.303342 O\n0.941128 0.637785 0.696658 O\n0.558872 0.255530 0.696658 O\n0.058872 0.362215 0.303343 O\n0.178392 0.341181 0.760000 F\n0.581182 0.341182 0.162790 F\n0.821608 0.658818 0.240000 F\n0.678392 0.918392 0.837210 F\n0.918818 0.081608 0.760001 F\n0.750000 0.095712 0.345713 F\n0.250000 0.904287 0.654288 F\n0.081182 0.918392 0.240000 F\n0.321608 0.081608 0.162790 F\n0.418818 0.658818 0.837210 F\n",
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"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.780368 0.000113 -2.397113\n3.966873 7.027382 1.397994\n0.009111 -0.034135 8.189741\nLi Co Si O\n4 4 4 16\ndirect\n0.499994 0.500008 0.499992 Li\n0.000004 0.749997 0.750003 Li\n0.499996 0.000006 -0.000006 Li\n0.000005 0.249998 0.250002 Li\n0.500005 0.875001 0.374997 Co\n-0.000009 0.125003 0.624998 Co\n0.500005 0.375001 0.874997 Co\n-0.000009 0.625002 0.124998 Co\n0.499995 0.250005 0.249995 Si\n0.000005 -0.000007 0.000006 Si\n0.499996 0.750004 0.749995 Si\n0.000007 0.499995 0.500006 Si\n0.583436 0.533056 0.749347 O\n0.083441 0.283048 0.499349 O\n0.174246 0.370504 0.154207 O\n0.674252 0.120504 0.904209 O\n0.174245 0.870505 0.654206 O\n0.674252 0.620504 0.404208 O\n0.632853 0.750652 0.966947 O\n0.609460 0.845792 0.629497 O\n0.632854 0.250651 0.466947 O\n0.132858 0.000649 0.216955 O\n0.609460 0.345792 0.129497 O\n0.109455 0.095791 0.879497 O\n0.083441 0.783048 -0.000651 O\n0.109456 0.595790 0.379498 O\n0.132858 0.500650 0.716954 O\n0.583436 0.033056 0.249348 O\n",
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"structure_string": "Co6 O7 F5\n1.0\n4.406410 -0.001831 0.006491\n0.249585 4.399336 0.006491\n-0.006213 -0.005868 8.824201\nCo O F\n6 7 5\ndirect\n0.990773 0.997042 0.674982 Co\n0.023172 0.976828 -0.000000 Co\n0.002959 0.009226 0.325017 Co\n0.521725 0.534314 0.826675 Co\n0.498050 0.501950 0.500000 Co\n0.465686 0.478275 0.173324 Co\n0.815147 0.814138 0.835833 O\n0.706773 0.319100 0.665265 O\n0.680900 0.293227 0.334735 O\n0.312733 0.714860 0.666370 O\n0.313403 0.686597 -0.000000 O\n0.185862 0.184853 0.164166 O\n0.285140 0.687267 0.333629 O\n0.794402 0.799537 0.494976 F\n0.222583 0.223607 0.834713 F\n0.200464 0.205597 0.505023 F\n0.703831 0.296169 -0.000000 F\n0.776392 0.777418 0.165287 F\n",
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"volume_molar": 7.239232921990646,
"formula_full": "V6 O6 F12",
"formula_reduced": "VOF2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.90742456625,
"spacegroup": 1
}
]
}